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Prolyl-Asparagine

July 21, 2017
Common Name

Prolyl-Asparagine Description

Prolyl-Asparagine is a dipeptide composed of proline and asparagine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29012 (Prolyl-Asparagine)

Synonyms

Value Source L-Prolyl-L-asparagineHMDB P-N DipeptideHMDB PN DipeptideHMDB pro-AsnHMDB Proline asparagine dipeptideHMDB Proline-asparagine dipeptideHMDB ProlylasparagineHMDB

Chemical Formlia

C9H15N3O4 Average Molecliar Weight

229.2331 Monoisotopic Molecliar Weight

229.106255983 IUPAC Name

3-carbamoyl-2-(pyrrolidin-2-ylformamido)propanoic acid Traditional Name

3-carbamoyl-2-(pyrrolidin-2-ylformamido)propanoic acid CAS Registry Number

Not Available SMILES

NC(=O)CC(NC(=O)C1CCCN1)C(O)=O

InChI Identifier

InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)

InChI Key

JQOHKCDMINQZRV-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Kingdom

Chemical entities Super Class

Organic compounds Class

Organic acids and derivatives Sub Class

Carboxylic acids and derivatives Direct Parent

Dipeptides Alternative Parents

  • Asparagine and derivatives
  • Proline and derivatives
  • N-acyl-alpha amino acids
  • Alpha amino acid amides
  • Pyrrolidinecarboxamides
  • Heterocyclic fatty acids
  • Fatty amides
  • Secondary carboxylic acid amides
  • Primary carboxylic acid amides
  • Amino acids
  • Monocarboxylic acids and derivatives
  • Dialkylamines
  • Carboxylic acids
  • Azacyclic compounds
  • Carbonyl compounds
  • Hydrocarbon derivatives
  • Organic oxides
  • Organopnictogen compounds

    • Substituents

  • Alpha-dipeptide
  • Asparagine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Proline or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • Heterocyclic fatty acid
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • Pyrrolidine
  • Amino acid
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid
  • Secondary aliphatic amine
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Secondary amine
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound

    • Molecliar Framework

    Aliphatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

    • Biofunction

    Not Available Application

    Not Available Cellliar locations

    Not Available Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogP-4.56Extrapolated

    Predicted Properties

    Property Value Source Water Solubility5.27 mg/mLALOGPS logP-3.1ALOGPS logP-4.6ChemAxon logS-1.6ALOGPS pKa (Strongest Acidic)3.5ChemAxon pKa (Strongest Basic)9.8ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area121.52 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity53.22 m3·mol-1ChemAxon Polarizability22.12 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

    Not Available Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    Not Available KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29012 Metagene Link

    HMDB29012 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Evodiamine

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    PMID: 26134641

    Last updated on